Table 2. Molecular Details of the Virtual Screening Hits.
| drug | GPa | closest HCQ isomerb | top ranked drug isomerc | pKbd |
|---|---|---|---|---|
| ambroxol | 0.414 | R | N/A | 8.78 |
| amodiaquine | 0.429 | R | N/A | 9.48 |
| glafenine | 0.482 | R | S | N/A |
| isoxsuprine | 0.343 | R | RSS | 8.56 |
| nebivolol | 0.349 | S | RSSS | 7.88 |
| panobinostat | 0.349 | R | N/A | 9.33 |
| pracinostat | 0.345 | R | N/A | 8.59 |
| vorinostat | 0.417 | S | N/A | N/A |
| zuclopenthixol | 0.411 | R | N/A | 8.12 |
a
The similarity score GP (Glob-Prod) was computed with FLAP version 2.2.1.
b
The hydroxychloroquine isomer that is most similar (highest GP) to the screened drug.
c
If the screened drug is a racemate, we report the most similar (highest GP) drug isomer.
d
pKb values were computed with MoKa version 3.2.1.